Basic information
- CAS
568-70-7- Standard SMILES
Cc1c2ccccc2c(CO)c2c1ccc1ccccc12- InChIKey
JNJPGADWNSQMQP-UHFFFAOYSA-N- Molecular formula
- C20H16O
- Average molar mass
- 272.3 g/mol
- Monoisotopic mass
- 272.12011513
Names & identifiers
- Preferred name
- 7-Methylbenz(a)anthracene-12-methanol
- IUPAC
- (7-methylbenzo[a]anthracen-12-yl)methanol
- English name
- 12-hydroxymethyl-7-methylbenz(a)anthracene
- Molecular formula
- C20H16O
- Molecular weight
- 272.34
Names & synonyms
12-Hydroxymethyl-7-methylbenz(a)anthracene568-70-77-Methylbenz(a)anthracene-12-methanol7-Methyl-12-hydroxymethylbenz(a)anthraceneGGC25LD9H3BENZ(a)ANTHRACENE-12-METHANOL, 7-METHYL-DTXSID00205351RefChem:78224DTXCID0012784212-(Hydroxymethyl)-7-methylbenz(a)anthraceneCCRIS 108312-(HYDROXYMETHYL)-7-METHYLBENZ[A]ANTHRACENE
Show more names
7-Methylbenz[a]anthracene-12-methanolBenz[a]anthracene-12-methanol, 7-methyl-7-METHYL-12-HYDROXYMETHYLBENZ[A]ANTHRACENE[3H]-12-Hydroxymethyl-7-methylbenz[a]anthracene
BRN 1986151(7-METHYLTETRAPHEN-12-YL)METHANOLUNII-GGC25LD9H3NS00115898
Database identifiers
- CAS
568-70-7- PubChem CID
- 11284
- DTXSID
DTXSID00205351- UNII
- GGC25LD9H3
- Nikkaji
- J54.491D
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 365
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 375.4 °C · 375.4°C (rough estimate)
- Density
- 1.0523 · 1.0523 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- FDA UNII
- 25 LD9H3 · GGC25LD9H3
Chemistry & industry
Pharmacology
Metabolism/Metabolites12-Hydroxymethyl-7-methylbenz(a)anthracene is a known human metabolite of 7,12 Dimethylbenzanthracene.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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